2-(1-(3,4-difluorobenzyl)-1,8-diazaspiro[4.5]decan-8-yl)-N-(4-fluoro-3-methylphenyl)acetamide

ID: ALA5272393

Chembl Id: CHEMBL5272393

Max Phase: Preclinical

Molecular Formula: C24H28F3N3O

Molecular Weight: 431.50

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)CN2CCC3(CCCN3Cc3ccc(F)c(F)c3)CC2)ccc1F

Standard InChI:  InChI=1S/C24H28F3N3O/c1-17-13-19(4-6-20(17)25)28-23(31)16-29-11-8-24(9-12-29)7-2-10-30(24)15-18-3-5-21(26)22(27)14-18/h3-6,13-14H,2,7-12,15-16H2,1H3,(H,28,31)

Standard InChI Key:  OKCKZEYMCOPOOH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272393

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 431.50

Molecular Weight (Monoisotopic): 431.2184

AlogP: 4.48

#Rotatable Bonds: 5

Polar Surface Area: 35.58

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.74

CX Basic pKa: 8.55

CX LogP: 4.12

CX LogD: 2.94

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.76

Np Likeness Score: -1.81

References

1. Tolentino KT, Mashinson V, Sharma MK, Chhonker YS, Murry DJ, Hopkins CR..  (2022)  From dopamine 4 to sigma 1: Synthesis, SAR and biological characterization of a piperidine scaffold of σ1 modulators.,  244  [PMID:36283180] [10.1016/j.ejmech.2022.114840]

Source

Source(1):

• Scientific Literature